1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid

C9H5ClF3NO3 — CID 162304390

IUPAC1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C=Nc1ccc(Cl)cc1
InChIInChI=1S/C7H4ClNO.C2HF3O2/c8-6-1-3-7(4-2-6)9-5-10;3-2(4,5)1(6)7/h1-4H;(H,6,7)
InChIKeyFBYQVWWNWCGRHM-UHFFFAOYSA-N
MW267.59 g/mol
LogP2.94
Rot. Bonds1

About 1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid

1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid (PubChem CID 162304390) has the molecular formula C9H5ClF3NO3 and a molecular weight of 267.59 g/mol. Its IUPAC name is 1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid
PubChem CID162304390
Molecular FormulaC9H5ClF3NO3
Molecular Weight267.59 g/mol
Exact Mass266.99
IUPAC Name1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C=Nc1ccc(Cl)cc1
InChIInChI=1S/C7H4ClNO.C2HF3O2/c8-6-1-3-7(4-2-6)9-5-10;3-2(4,5)1(6)7/h1-4H;(H,6,7)
InChIKeyFBYQVWWNWCGRHM-UHFFFAOYSA-N
XLogP2.94
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.59
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid (CID 162304390) is 1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C=Nc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid?
The InChIKey is FBYQVWWNWCGRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO.C2HF3O2/c8-6-1-3-7(4-2-6)9-5-10;3-2(4,5)1(6)7/h1-4H;(H,6,7).
What are the key properties of 1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid?
1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid has a molecular weight of 267.59 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162304390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).